54725525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 5 -1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 20 16 19 21 30 21 22 22 8 9 26 10 11 13 15 17 12 23 16 22 18 24 15 19 21 25 18 20 27 28 20 29 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 8 -1 7 10 17 15 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5.5283 -4.8578 -5.916 -4.4669 4.3255 3.5497 0.5195 -0.358 1.8018 -1.4468 2.1766 3.4509 2.7014 -3.6694 -2.555 4.3506 -1.6266 3.9758 -3.843 -2.7382 -4.6975 3.7954 1.4923 2.4209 -2.4061 0.2856 -0.8669 4.6573 -2.861 -6.6341 -0.3038 -0.9325 0.8469 2.5437 2.6034 2.4089 -1.3729 -0.3797 -1.0922 -0.492 0.2261 0.5046 -2.1321 0.3524 0.4905 -0.5352 -1.63 -1.8537 -0.7906 -1.7676 1.3849 1.9211 1.0531 -3.1636 1.316 -2.3294 -2.3899 -2.685 -2.603 1.5068 -0.7906 -1.5523 0.0083 0.51 0.5907 -1.5208 1.1488 1.3773 0.6515 0.685 0.3921 -0.1018 0.4166 0.0488 0.7755 -0.3366 -0.2418 -0.0773 -0.8786 -0.9663 0.2204 -0.3589 0.5675 0.6143 1.4647 1.3899 -0.3805 -0.2513 -1.6469 0.1136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03430B9500000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.0504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18341889723205933951 12363563 72 14979958077256922226 12633257 1 16806156800238729468 12788726 201 17489315127100548801 14252887 29 11743840253251300554 14528608 73 18411135852804833975 14848178 96 18114181994759762980 15183329 4 18272368637826078847 15342168 16 17895202146221677525 15537594 2 11095897007009482528 17844677 252 18409175411025470995 17959699 21 18410293609702374681 18186145 218 17676203567716810178 18681886 176 17988918977646642274 20432913 95 11312056547543634630 21033648 144 18186795906904752654 21033648 29 16443337655254868575 21503847 285 18260832570659909112 22079108 93 17603311453560273291 22393880 68 18130510842033229926 23402655 69 18410577271276472170 23559900 14 17346306099108771130 3004659 81 18131068204123805778 3472631 163 18341332202407751189 474 4 18040434442564498368 5104073 3 18186800296356093843 543358 83 18410858720530812890 54446538 1 18409728418303577873 57724786 102 17313393378568222236 633830 44 18259703397661264347 67856867 119 18342164597139631962 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.57 13.01 2.53 1.12 4.08 1.14 0.14 4.73 3.01 -1.43 0.19 0.23 -0.05 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 886.936 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 3 50 29 10 55 18 42 49 44 51 19 37 52 11 24 25 40 23 12 54 33 46 8 17 14 34 16 35 47 13 4 1 31 2 32 15 26 6 36 45 20 39 41 7 53 43 5 48 22 30 28 27 9 21 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.83 10 0.42 11 -0.15 12 -0.18 13 -0.15 14 0.03 15 -0.14 16 -0.17 17 -0.14 18 -0.15 19 0.54 2 -0.57 20 -0.14 21 0.71 22 0.98 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 5 -0.9 6 -0.9 7 -0.46 8 -0.49 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 3 3 4 21 anion 3 5 6 22 anion 6 10 14 15 17 19 20 rings 6 9 11 12 13 16 18 rings 22 0 0 0 1 1 0 0 1 5